2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide

C20H27NO3 — CID 163892781

IUPAC2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide
SMILESCNC(=O)C(OC)C1=C(COC2=CC(C)=CCC2C)C=CC=CC1
InChIInChI=1S/C20H27NO3/c1-14-10-11-15(2)18(12-14)24-13-16-8-6-5-7-9-17(16)19(23-4)20(22)21-3/h5-8,10,12,15,19H,9,11,13H2,1-4H3,(H,21,22)
InChIKeyQCZPRGGNEGOBSD-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.45
Rot. Bonds6

About 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide

2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide (PubChem CID 163892781) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide
PubChem CID163892781
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide
SMILESCNC(=O)C(OC)C1=C(COC2=CC(C)=CCC2C)C=CC=CC1
InChIInChI=1S/C20H27NO3/c1-14-10-11-15(2)18(12-14)24-13-16-8-6-5-7-9-17(16)19(23-4)20(22)21-3/h5-8,10,12,15,19H,9,11,13H2,1-4H3,(H,21,22)
InChIKeyQCZPRGGNEGOBSD-UHFFFAOYSA-N
XLogP3.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide?
The IUPAC name of 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide (CID 163892781) is 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide?
The canonical SMILES for 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide is CNC(=O)C(OC)C1=C(COC2=CC(C)=CCC2C)C=CC=CC1.
What is the InChIKey of 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide?
The InChIKey is QCZPRGGNEGOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-14-10-11-15(2)18(12-14)24-13-16-8-6-5-7-9-17(16)19(23-4)20(22)21-3/h5-8,10,12,15,19H,9,11,13H2,1-4H3,(H,21,22).
What are the key properties of 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide?
2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide has a molecular weight of 329.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,6-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]cyclohepta-1,3,5-trien-1-yl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 163892781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).